[Pw_forum] bug found in pwi2xsf.f90

[Paolo Giannozzi]

The version of pwi2xsf.f90 distributed with V.6.1 (attached) fixes the
following:

$ svn log pwi2xsf.f90
------------------------------------------------------------------------
r13197 | kokalj | 2016-12-14 17:39:03 +0100 (Wed, 14 Dec 2016) | 8 lines

Few changes:

1. incorporating the patch of    Ikutaro Hamada to correctly handle
atomic-positions in crystal coordinates

2. supporting the CELL_PARAMETERS angstroms|bohr options

3. ibrav=0 with "A" spec didn't work well (fixing)
------------------------------------------------------------------------

On Fri, Mar 31, 2017 at 6:03 PM, Huu Chuong Nguyën <hnguyen at iciq.es> wrote:
> Hi,
>
>
> I am using QE-5.4.0 and I found that pwi2xsf.f90 does not take into account the angstroms unit for
>
> CELL_PARAMETERS.
>
>
> Writing in your in put
>
> CELL_PARAMETERS bohr
>
> or
>
> CELL_PARAMETERS angstrom
>
>
> gave me the same output with pwi2xsf.sh and my input file. The code always assume that the input are in bohr and convert it to angstrom for xsf file by multiplying it with 0.5291772108d0 even when the input is already in angstrom .
>
> Is this bug fixed in newer version of QE?
>
>
>
> Dr. Huu Chuong Nguyën (Bob)
>
> Postdoc Researcher - Group of Prof. Núria López
>
> Institute of Chemical Research of Catalonia (ICIQ)
> The Barcelona Institute of Science and Technology
>
> Av. Països Catalans 16 - 43007 Tarragona (Spain)
>
> PB-11 Huu Chuong Nguyën - PERSONAL
>
> hnguyen at iciq.es<mailto:user at iciq.es> - www.iciq.es<http://www.iciq.es/>
>
>
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> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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